<div dir="ltr"><div>Hi everyone,<br><br>Why is the enthalpy new increasing slowly during vc-relax? However, if enthalpy new is more than old, it should stop. <br>Like here :</div><div><br>     enthalpy           old  =    -624.0653600929 Ry<br>     enthalpy           new  =    -624.0653600882 Ry<br><br>     CASE: enthalpy          _new > enthalpy          _old<br><br>     new trust radius        =       0.0000084751 bohr<br>     new conv_thr            =       0.0000001600 Ry<br><br>     new unit-cell volume =   1162.84012 a.u.^3 (   172.31513 Ang^3 )<br>     density =      9.22284 g/cm^3<br><br>CELL_PARAMETERS (alat= 14.97000000)<br>   0.993309494   0.000000005   0.000000040<br>   0.000000002   0.496746446  -0.000000056<br>   0.000000028  -0.000000080   0.702482079<br><br>ATOMIC_POSITIONS (crystal)<br>Pb               0.1250007706        0.7500000359        0.7499996896<br>Pb               0.8749992294        0.2499999641        0.2500003104<br>Pb               0.3750004383        0.2500007032        0.2499997248<br>Pb               0.6249995617        0.7499992968        0.7500002752<br>S                0.1250000510        0.7499999119        0.2499999498<br>S                0.8749999490        0.2500000881        0.7500000502<br>S                0.3750000072        0.2500001330        0.7499998503<br>S                0.6249999928        0.7499998670        0.2500001497<br><br><br><br>     Writing config-only to output data dir ./200/aiida.save/ :<br>     XML data file<br>     NEW-OLD atomic charge density approx. for the potential<br><br>     total cpu time spent up to now is     4075.2 secs<br><br>     per-process dynamical memory:   295.4 Mb<br><br>     Self-consistent Calculation<br><br>     iteration #  1     ecut=   104.00 Ry     beta= 0.25<br>     Davidson diagonalization with overlap<br><br>---- Real-time Memory Report at c_bands before calling an iterative solver<br>           328 MiB given to the printing process from OS<br>           288 MiB allocation reported by mallinfo(arena+hblkhd)<br>        175306 MiB available memory on the node where the printing process lives</div><div><br>Is it some error? <br><br>Thank you</div></div>